data_global _chemical_name_mineral 'Diopside' loop_ _publ_author_name 'Nazzareni S' 'Molin G' 'Skogby H' 'Dal Negro A' _journal_name_full 'European Journal of Mineralogy' _journal_volume 16 _journal_year 2004 _journal_page_first 443 _journal_page_last 449 _publ_section_title ; Crystal chemistry of Ti3+-Ti4+-bearing synthetic diopsides Sample: Di80 ; _database_code_amcsd 0007069 _chemical_formula_sum 'Ca.82 Na.168 Mg.846 Ti.272 Si1.882 B.022 O6' _cell_length_a 9.756 _cell_length_b 8.929 _cell_length_c 5.269 _cell_angle_alpha 90 _cell_angle_beta 106.06 _cell_angle_gamma 90 _cell_volume 441.076 _exptl_crystal_density_diffrn 3.304 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Ca2 0.00000 0.30201 0.25000 0.82000 0.01330 Na2 0.00000 0.30201 0.25000 0.16800 0.01330 Mg1 0.00000 0.90592 0.25000 0.84600 0.00850 Ti4+1 0.00000 0.90592 0.25000 0.11800 0.00850 Ti3+1 0.00000 0.90592 0.25000 0.05800 0.00850 Si 0.28730 0.09269 0.23103 0.94100 0.00770 Ti4+ 0.28730 0.09269 0.23103 0.04800 0.00770 B 0.28730 0.09269 0.23103 0.01100 0.00770 O1 0.11560 0.08610 0.14220 1.00000 0.00890 O2 0.36100 0.25050 0.31670 1.00000 0.01160 O3 0.35080 0.01600 0.99900 1.00000 0.01040